In silico study of the essential oil compounds of ginger and thyme on Coronavirus-2 receptors

Caroline, Caroline, Ervina, Martha, Pratama, Muhammad Rizki Fadhil and Jessica, Maria Anabella (2023) In silico study of the essential oil compounds of ginger and thyme on Coronavirus-2 receptors. In silico study of the essential oil compounds of ginger and thyme on Coronavirus-2 receptors, 3. pp. 349-357. ISSN pISSN: 2088 4559; eISSN: 2477 0256

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Abstract

Coronavirus-2 (SARS-Cov-2) is a virus that attacks the respiratory system and causes the Covid-19 16 pandemic. After the pandemic, prevention and appropriate therapy research continue to be carried out 17 to anticipate the emergence of more dangerous viruses. In line with the culture of consuming herbs 18 that has arisen due to the effects of the pandemic, in this study, an insilico screening was carried out 19 for essential oil compounds produced by ginger and thyme herbs which have been widely consumed 20 by the public. The aim of the research was to find the essential oil content that has the most potential 21 as an antiviral against coronavirus-2. The research method was carried out in silico, including ligand 22 preparation, receptor and method validation, and analysis of ligand-receptor binding interactions using 23 the AutoDoc 4.2.6 program. As a comparison, a study was conducted on remdesivir and favipiravir, 24 which have been used as antivirals. The three components that have the most potential based on the 25 calculation of the free energy value, were determined by the ADMET parameters using the Admet lab 26 2.0 program. The results showed that the three components in the essential oil exhibited better 27 interactions when compared to remdesivir and favipiravir at the 3-Cl protease and spike glycoprotein 28 receptors. The results of the insilico study and ADMET prediction test showed that of the three most 29 potent compounds, α-farnesen was the most potent and safe to use 30 . 31

Item Type:	Article
Uncontrolled Keywords:	in silico, ginger and thyme herbs, 3-Cl protease, spike glycoprotein coronavirus-2
Subjects:	Pharmacy
Divisions:	Journal Publication
Depositing User:	F.X. Hadi
Date Deposited:	04 Mar 2024 03:09
Last Modified:	18 Mar 2024 02:08
URI:	http://repository.ukwms.ac.id/id/eprint/39230

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